Protein structure prediction by tempering spatial constraints

J Comput Aided Mol Des. 2005 Aug;19(8):603-8. doi: 10.1007/s10822-005-9016-0. Epub 2005 Nov 3.

Abstract

The probability to predict correctly a protein structure can be enhanced through introduction of spatial constraints - either from NMR experiments or from homologous structures. However, the additional constraints lead often to new local energy minima and worse sampling efficiency in simulations. In this work, we present a new parallel tempering variant that alleviates the energy barriers resulting from spatial constraints and therefore yields to an enhanced sampling in structure prediction simulations.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Computer Simulation*
  • Monte Carlo Method
  • Protein Conformation*
  • Temperature